F400-0429 Screening compound: 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-3H,4H,5H-pyrimido[5,4-b]indol-4-one

F400-0429 Screening compound: 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-3H,4H,5H-pyrimido[5,4-b]indol-4-one
F400-0429 Screening compound: 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F400-0429
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-3H,4H,5H-pyrimido[5,4-b]indol-4-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

F400-0429

Molecular Formula

C27H23BrFN3O3 (C27 H23 BrFN3 O3)

Compound Name

5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-3H,4H,5H-pyrimido[5,4-b]indol-4-one

IUPAC name

5-[(3-bromophenyl)methyl]-3-[2-(34-dimethoxyphenyl)ethyl]-8-fluoro-3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(ccc(CCN(C=Nc1c2n(Cc3cccc(Br)c3)c(cc3)c1cc3F)C2=O)c1)c1OC

InChI

InChI=1S/C27H23BrFN3O3/c1-34-23-9-6-17(13-24(23)35-2)10-11-31-16-30-25-21-14-20(29)7-8-22(21)32(26(25)27(31)33)15-18-4-3-5-19(28)12-18/h3-9,12-14,16H,10-11,15H2,1-2H3

InChI Key

MVQNYULRXRUPIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27123922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.247

Distribution Coefficient, logD

5.247

Water Solubility, LogSw

-5.38

Polar Surface Area

40.168

Acid Dissociation Constant (pKa)

25.34

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

F400-0429 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F400-0429 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F400-0429?
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What is the minimum amount of F400-0429 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F400-0429
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F400-0429
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of F400-0429 available by request